[(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate

C32H36F3N2O4+ — CID 67670685

IUPAC[(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
SMILESCC(=O)OC12CC[C@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)C[C@]1(c1cccc(O)c1)CC[N@+](C)(CC1CC1)C2
InChIInChI=1S/C32H35F3N2O4/c1-22(38)41-31-15-14-27(36-29(40)13-10-23-8-11-25(12-9-23)32(33,34)35)19-30(31,26-4-3-5-28(39)18-26)16-17-37(2,21-31)20-24-6-7-24/h3-5,8-9,11-12,18,24,27H,6-7,14-17,19-21H2,1-2H3,(H-,36,39,40)/p+1/t27-,30-,31?,37+/m0/s1
InChIKeyIKDJIIZHTYFYQJ-HILVMUSISA-O
MW569.64 g/mol
LogP4.93
Rot. Bonds5

About [(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate

[(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate (PubChem CID 67670685) has the molecular formula C32H36F3N2O4+ and a molecular weight of 569.64 g/mol. Its IUPAC name is [(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
PubChem CID67670685
Molecular FormulaC32H36F3N2O4+
Molecular Weight569.64 g/mol
Exact Mass569.26
IUPAC Name[(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
SMILESCC(=O)OC12CC[C@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)C[C@]1(c1cccc(O)c1)CC[N@+](C)(CC1CC1)C2
InChIInChI=1S/C32H35F3N2O4/c1-22(38)41-31-15-14-27(36-29(40)13-10-23-8-11-25(12-9-23)32(33,34)35)19-30(31,26-4-3-5-28(39)18-26)16-17-37(2,21-31)20-24-6-7-24/h3-5,8-9,11-12,18,24,27H,6-7,14-17,19-21H2,1-2H3,(H-,36,39,40)/p+1/t27-,30-,31?,37+/m0/s1
InChIKeyIKDJIIZHTYFYQJ-HILVMUSISA-O
XLogP4.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate with MolForge

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Related Compounds

[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 18662320
[3-[(2R,4aS,6R)-8a-methoxy-2-methyl-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate
CID 67668965
N-[(2R,4aS,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide
CID 67669208
[(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 18661993
N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 57131907
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 18662085
[(2R,4aS,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-methyl-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
CID 67669821
[(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
CID 67668619
[3-[(4aS,6S,8aR)-8a-methoxy-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 18662156
[(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
CID 67669807
N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide
CID 67670139
[6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 19071812

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate?
The IUPAC name of [(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate (CID 67670685) is [(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate.
What is the SMILES notation for [(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate?
The canonical SMILES for [(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate is CC(=O)OC12CC[C@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)C[C@]1(c1cccc(O)c1)CC[N@+](C)(CC1CC1)C2.
What is the InChIKey of [(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate?
The InChIKey is IKDJIIZHTYFYQJ-HILVMUSISA-O. The full InChI is InChI=1S/C32H35F3N2O4/c1-22(38)41-31-15-14-27(36-29(40)13-10-23-8-11-25(12-9-23)32(33,34)35)19-30(31,26-4-3-5-28(39)18-26)16-17-37(2,21-31)20-24-6-7-24/h3-5,8-9,11-12,18,24,27H,6-7,14-17,19-21H2,1-2H3,(H-,36,39,40)/p+1/t27-,30-,31?,37+/m0/s1.
What are the key properties of [(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate?
[(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate has a molecular weight of 569.64 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate is sourced from PubChem (CID 67670685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).